==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL PROTEIN 25-AUG-11 3TJW . COMPND 2 MOLECULE: D-VILLIN-1; . SOURCE 2 SYNTHETIC: YES; . AUTHOR D.E.MORTENSON,K.A.SATYSHUR,S.H.GELLMAN,K.T.FOREST . 68 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5073.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 45 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 36 52.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 2 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A X 0 0 132 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-149.0 24.7 -3.3 -16.8 2 2 A X > + 0 0 56 1,-0.1 4,-3.0 4,-0.0 5,-0.3 -0.186 360.0 98.2 65.4-167.8 27.1 -4.2 -19.6 3 3 A X H > S- 0 0 123 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.915 125.3 -45.8 54.2 43.5 26.1 -7.0 -22.0 4 4 A X H > S- 0 0 146 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.917 114.4 -46.1 68.5 46.5 24.9 -4.4 -24.5 5 5 A X H > S- 0 0 89 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.903 112.0 -51.7 65.0 40.9 23.0 -2.3 -22.1 6 6 A X H X S- 0 0 17 -4,-3.0 4,-2.9 1,-0.2 5,-0.4 0.938 111.5 -47.3 59.3 48.1 21.4 -5.3 -20.5 7 7 A X H X S- 0 0 112 -4,-2.2 4,-2.0 -5,-0.3 -2,-0.2 0.901 110.0 -53.5 61.7 40.7 20.2 -6.5 -23.9 8 8 A X H < S- 0 0 82 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.914 116.8 -37.4 59.7 42.3 19.0 -3.0 -24.8 9 9 A X H < S- 0 0 55 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.946 127.9 -30.2 77.4 50.0 16.8 -2.8 -21.7 10 10 A X H < S+ 0 0 20 -4,-2.9 -3,-0.2 2,-0.3 -2,-0.2 0.588 95.6 127.8 91.6 12.2 15.6 -6.4 -21.3 11 11 A G S < S- 0 0 61 -4,-2.0 2,-0.3 -5,-0.4 -4,-0.2 0.644 83.0 -68.5 -72.8 -16.2 15.5 -7.4 -25.0 12 12 A X S S+ 0 0 46 -6,-0.4 -2,-0.3 -5,-0.1 -1,-0.2 -0.970 89.5 91.8 154.9-161.6 17.5 -10.5 -24.3 13 13 A X > + 0 0 63 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.260 36.4 111.7 73.0-161.4 21.0 -11.4 -23.3 14 14 A X H > S- 0 0 133 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.857 120.9 -55.1 61.9 33.1 22.1 -11.8 -19.7 15 15 A X H > S- 0 0 90 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.909 108.0 -48.1 65.3 45.1 22.6 -15.5 -20.5 16 16 A X H 4 S- 0 0 41 1,-0.2 3,-0.4 2,-0.2 4,-0.4 0.923 110.8 -51.5 60.0 43.9 19.0 -15.8 -21.8 17 17 A X H >< S- 0 0 5 -4,-2.5 3,-1.6 1,-0.2 -2,-0.2 0.912 104.9 -56.2 60.8 39.9 17.7 -14.0 -18.7 18 18 A X H 3< S- 0 0 29 -4,-2.1 30,-0.5 1,-0.3 33,-0.4 0.817 102.8 -56.6 61.2 30.8 19.6 -16.4 -16.4 19 19 A X T 3< S- 0 0 66 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.500 88.8 -99.5 82.0 3.9 17.8 -19.3 -18.1 20 20 A X S < S+ 0 0 34 -3,-1.6 31,-0.3 -4,-0.4 30,-0.2 -0.431 86.9 91.8 73.7-156.5 14.4 -18.0 -17.3 21 21 A X >> + 0 0 39 29,-0.1 4,-2.1 1,-0.1 3,-0.5 -0.328 40.1 110.8 57.4-149.0 12.3 -19.2 -14.4 22 22 A X H 3> S- 0 0 20 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.892 116.2 -55.2 52.8 42.8 12.8 -17.2 -11.2 23 23 A X H 3> S- 0 0 153 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.882 107.9 -49.2 65.6 33.0 9.3 -15.6 -11.3 24 24 A X H <> S- 0 0 92 -3,-0.5 4,-2.5 2,-0.2 -1,-0.2 0.902 109.6 -51.7 71.0 40.7 9.9 -14.3 -14.8 25 25 A X H X S- 0 0 8 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.942 112.7 -46.0 56.4 48.8 13.3 -12.8 -13.8 26 26 A X H X S- 0 0 76 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.913 111.2 -51.9 64.2 40.8 11.6 -11.1 -10.9 27 27 A X H X S- 0 0 101 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.926 111.2 -46.9 62.1 43.1 8.7 -9.9 -13.1 28 28 A X H X S- 0 0 33 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.909 111.1 -51.2 67.5 41.1 11.1 -8.4 -15.7 29 29 A X H X>S- 0 0 69 -4,-2.3 5,-2.1 -5,-0.2 4,-0.9 0.931 110.7 -49.4 61.0 42.9 13.2 -6.6 -13.0 30 30 A X H ><5S- 0 0 154 -4,-2.5 3,-1.0 1,-0.2 -2,-0.2 0.937 106.6 -55.5 60.8 46.0 10.2 -5.1 -11.5 31 31 A X H 3<5S- 0 0 108 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.848 116.3 -37.4 54.6 37.1 9.0 -3.9 -14.9 32 32 A X H 3<5S+ 0 0 97 -4,-1.7 -1,-0.2 -3,-0.1 -2,-0.2 0.488 107.7 120.5 94.4 3.2 12.3 -2.1 -15.4 33 33 A G T <<5 0 0 67 -3,-1.0 -3,-0.2 -4,-0.9 -4,-0.1 0.764 360.0 360.0 -67.7 -27.7 12.8 -0.9 -11.8 34 34 A X < 0 0 123 -5,-2.1 -1,-0.2 -6,-0.2 -2,-0.0 -0.256 360.0 360.0 116.8 360.0 16.1 -2.8 -11.6 35 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 36 1 B L 0 0 136 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 152.1 14.0 -27.4 -3.3 37 2 B S > - 0 0 52 1,-0.1 4,-3.0 4,-0.0 5,-0.3 -0.216 360.0-101.2 -68.2 167.4 11.6 -24.5 -4.1 38 3 B D H > S+ 0 0 81 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.908 124.7 46.9 -55.1 -42.6 12.6 -22.1 -6.9 39 4 B E H > S+ 0 0 129 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.905 112.9 47.7 -69.9 -43.5 13.7 -19.6 -4.3 40 5 B D H > S+ 0 0 86 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.913 112.4 50.1 -65.6 -40.2 15.7 -22.1 -2.3 41 6 B F H X S+ 0 0 15 -4,-3.0 4,-2.9 1,-0.2 6,-0.5 0.934 109.9 50.2 -62.3 -44.7 17.4 -23.5 -5.4 42 7 B K H X S+ 0 0 68 -4,-2.3 4,-1.2 -5,-0.3 -1,-0.2 0.909 112.8 47.8 -60.1 -41.6 18.3 -20.0 -6.6 43 8 B A H < S+ 0 0 82 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.920 120.0 36.3 -65.3 -44.1 19.8 -19.3 -3.1 44 9 B V H < S+ 0 0 50 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.945 127.8 31.6 -77.9 -49.4 21.8 -22.5 -2.9 45 10 B X H < S- 0 0 21 -4,-2.9 -3,-0.2 2,-0.3 -1,-0.2 0.566 97.9-128.3 -90.8 -9.4 22.9 -23.0 -6.5 46 11 B G S < S+ 0 0 59 -4,-1.2 2,-0.3 -5,-0.5 -4,-0.2 0.655 82.8 61.6 72.1 16.0 23.2 -19.4 -7.5 47 12 B M S S- 0 0 43 -6,-0.5 -2,-0.3 -5,-0.0 -1,-0.2 -0.964 92.7 -84.8-160.5 163.7 21.0 -19.8 -10.5 48 13 B T > - 0 0 2 -30,-0.5 4,-2.6 -2,-0.3 5,-0.2 -0.282 37.6-112.9 -73.5 160.8 17.5 -20.9 -11.4 49 14 B R H > S+ 0 0 134 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.877 120.7 55.4 -60.2 -34.5 16.5 -24.5 -11.8 50 15 B S H > S+ 0 0 48 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.909 107.8 48.0 -67.4 -40.3 15.9 -23.7 -15.4 51 16 B A H 4 S+ 0 0 8 -33,-0.4 3,-0.5 -31,-0.3 4,-0.4 0.920 110.3 52.3 -62.1 -43.6 19.5 -22.4 -15.8 52 17 B F H >< S+ 0 0 5 -4,-2.6 3,-1.5 1,-0.2 -2,-0.2 0.914 105.1 55.6 -59.4 -40.6 20.9 -25.5 -14.0 53 18 B A H 3< S+ 0 0 53 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.804 103.1 56.4 -60.1 -33.3 19.0 -27.7 -16.4 54 19 B N T 3< S+ 0 0 110 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.498 88.5 100.6 -80.8 -5.6 20.7 -26.0 -19.3 55 20 B L S < S- 0 0 44 -3,-1.5 2,-0.0 -4,-0.4 -3,-0.0 -0.408 86.6 -93.2 -71.3 156.3 24.2 -26.8 -18.0 56 21 B P >> - 0 0 60 0, 0.0 4,-2.1 0, 0.0 3,-0.5 -0.348 39.9-111.5 -59.9 148.0 26.3 -29.6 -19.3 57 22 B L H 3> S+ 0 0 118 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.884 115.3 56.3 -53.0 -41.0 25.9 -32.8 -17.3 58 23 B W H 3> S+ 0 0 172 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.888 107.7 48.3 -65.1 -33.8 29.4 -32.7 -15.9 59 24 B K H <> S+ 0 0 89 -3,-0.5 4,-2.7 2,-0.2 -1,-0.2 0.908 109.5 52.8 -71.3 -41.1 28.8 -29.2 -14.5 60 25 B Q H X S+ 0 0 33 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.939 112.6 45.2 -54.9 -49.0 25.5 -30.3 -12.9 61 26 B Q H X S+ 0 0 77 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.908 111.4 52.3 -66.2 -40.2 27.2 -33.2 -11.2 62 27 B H H X S+ 0 0 104 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.929 111.5 46.3 -60.8 -45.7 30.1 -31.1 -10.1 63 28 B L H X S+ 0 0 33 -4,-2.7 4,-1.7 2,-0.2 -1,-0.2 0.883 109.0 54.1 -66.2 -39.0 27.8 -28.5 -8.5 64 29 B K H X>S+ 0 0 72 -4,-2.3 5,-2.0 -5,-0.2 4,-1.0 0.927 108.5 50.6 -60.9 -42.4 25.6 -31.2 -6.8 65 30 B K H ><5S+ 0 0 147 -4,-2.2 3,-0.8 1,-0.2 -2,-0.2 0.922 106.2 55.0 -60.1 -44.1 28.8 -32.6 -5.2 66 31 B E H 3<5S+ 0 0 116 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.862 114.6 40.5 -56.3 -37.9 29.8 -29.1 -4.0 67 32 B K H 3<5S- 0 0 93 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.525 107.5-121.3 -90.5 -7.6 26.4 -28.8 -2.2 68 33 B G T <<5 0 0 68 -4,-1.0 -3,-0.2 -3,-0.8 -4,-0.1 0.747 360.0 360.0 70.5 25.9 26.1 -32.3 -0.9 69 34 B L < 0 0 125 -5,-2.0 -1,-0.2 -6,-0.2 -5,-0.1 0.008 360.0 360.0-118.8 360.0 22.9 -32.8 -2.8